(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one

C13H14Cl2O — CID 5364987

IUPAC(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O/c1-13(2,3)12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8H,1-3H3/b7-5+
InChIKeySTNYEQSXKXKGCA-FNORWQNLSA-N
MW257.16 g/mol
LogP4.62
Rot. Bonds2

About (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one

(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one (PubChem CID 5364987) has the molecular formula C13H14Cl2O and a molecular weight of 257.16 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
PubChem CID5364987
Molecular FormulaC13H14Cl2O
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O/c1-13(2,3)12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8H,1-3H3/b7-5+
InChIKeySTNYEQSXKXKGCA-FNORWQNLSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride
CID 10021574
(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
CID 11429723
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884397
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
CID 6446395
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233
(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 144669972
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
3-(3,4-dichlorophenyl)-2-methylprop-2-enal
CID 79331938

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one (CID 5364987) is (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is STNYEQSXKXKGCA-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14Cl2O/c1-13(2,3)12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8H,1-3H3/b7-5+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one?
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 257.16 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 5364987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).